Running many molecular dynamics simulations on many supercomputers. - Rajib Mukherjee; Abhinav Thota; Hideki Fujioka; Thomas C. Bishop; Shantenu Jha (XSEDE, 2012)

Comparison of Monte Carlo and quasi-Monte Carlo technique in structure and relaxing dynamics of polymer in dilute solution. - Rajib Mukherjee; Urmila M. Diwekar (Comput. Chem. Eng., 2016)

Optimal sensor placement with mitigation strategy for water network systems under uncertainty. - Rajib Mukherjee; Urmila M. Diwekar; Ashok Vaseashta (Comput. Chem. Eng., 2017)

Classification of estrogenic compounds by coupling high content analysis and machine learning algorithms. - Rajib Mukherjee; Burcu Beykal; Adam T. Szafran; Melis Onel; Fabio Stossi; Maureen G. Mancini; Dillon Lloyd; Fred A. Wright; Lan Zhou; Michael A. Mancini; Efstratios N. Pistikopoulos (PLoS Comput. Biol., 2020)